1,4,7-Trimethyl-1,4,7-triazonane

Introduction

CAS No. :	96556-05-7	MDL No. :	MFCD00012359
Formula :	C9H21N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WLDGDTPNAKWAIR-UHFFFAOYSA-N
M.W :	171.28	Pubchem ID :	546957
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.7
TPSA :	9.72 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	-0.36
Log Po/w (WLOGP) :	-1.35
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	0.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.68
Solubility :	36.2 mg/ml ; 0.211 mol/l
Class :	Very soluble
Log S (Ali) :	0.62
Solubility :	711.0 mg/ml ; 4.15 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	33.2 mg/ml ; 0.194 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405	UN#:	3267
Hazard Statements:	H314-H227	Packing Group:	Ⅱ
GHS Pictogram:

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